17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

C54H32N4O — CID 176631447

IUPAC17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cccc5c4ccc4ccc6ccc7nc(-c8ccccc8)oc7c6c45)n3)c2)cc1
InChIInChI=1S/C54H32N4O/c1-3-13-33(14-4-1)37-18-11-19-39(31-37)51-56-52(58-53(57-51)46-32-38-17-7-8-20-40(38)41-21-9-10-22-42(41)46)45-24-12-23-44-43(45)29-27-34-25-26-35-28-30-47-50(49(35)48(34)44)59-54(55-47)36-15-5-2-6-16-36/h1-32H
InChIKeyITPXYNXITCVUAL-UHFFFAOYSA-N
MW752.88 g/mol
LogP14.11
Rot. Bonds5

About 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (PubChem CID 176631447) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
PubChem CID176631447
Molecular FormulaC54H32N4O
Molecular Weight752.88 g/mol
Exact Mass752.26
IUPAC Name17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cccc5c4ccc4ccc6ccc7nc(-c8ccccc8)oc7c6c45)n3)c2)cc1
InChIInChI=1S/C54H32N4O/c1-3-13-33(14-4-1)37-18-11-19-39(31-37)51-56-52(58-53(57-51)46-32-38-17-7-8-20-40(38)41-21-9-10-22-42(41)46)45-24-12-23-44-43(45)29-27-34-25-26-35-28-30-47-50(49(35)48(34)44)59-54(55-47)36-15-5-2-6-16-36/h1-32H
InChIKeyITPXYNXITCVUAL-UHFFFAOYSA-N
XLogP14.11
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene with MolForge

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Related Compounds

17-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631783
9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764347
17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631304
17-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631320
15-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631716
14-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631408
18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631539
17-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631536
14-[4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631368
17-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631534
14-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631445
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-2-ylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631698

Frequently Asked Questions

What is the IUPAC name of 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?
The IUPAC name of 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (CID 176631447) is 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is c1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cccc5c4ccc4ccc6ccc7nc(-c8ccccc8)oc7c6c45)n3)c2)cc1.
What is the InChIKey of 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?
The InChIKey is ITPXYNXITCVUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O/c1-3-13-33(14-4-1)37-18-11-19-39(31-37)51-56-52(58-53(57-51)46-32-38-17-7-8-20-40(38)41-21-9-10-22-42(41)46)45-24-12-23-44-43(45)29-27-34-25-26-35-28-30-47-50(49(35)48(34)44)59-54(55-47)36-15-5-2-6-16-36/h1-32H.
What are the key properties of 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?
17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene has a molecular weight of 752.88 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 176631447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).